Excellent, I'm glad everything worked.
I'll make a note that we need to update those instructions to make this
easier.
-greg
On Fri, Oct 22, 2021 at 9:51 AM Gonzalo Colmenarejo <
colmenarejo.gonz...@gmail.com> wrote:
> Hi Greg et al,
>
> I finally passed all the test after defining export
>
Hi Greg et al,
I finally passed all the test after defining export
LD_LIBRARY_PATH=$RDBASE/lib (this fixed all the tests but
pythonTestDirChem; in turn, this was fixed by installing pandas).
Thanks for all your help
Gonzalo
On Thu, Oct 21, 2021 at 5:28 PM Gonzalo Colmenarejo <
Hi Greg,
after setting RDBASE and PYTHONPATH I get a much reduced set of errors with
ctest, but still some test fail. In all the cases, the output on failure is
like this:
Traceback (most recent call last):
File "/home/gonzalo/rdkit/Code/GraphMol/Depictor/Wrap/testDepictor.py",
line 12, in
Thanks Greg.
What then should I use as $RDBASE? The path for the rdkit directory created
after the git clone?
Thanks a lot
Gonzalo
On Tue, Oct 19, 2021 at 6:53 AM Greg Landrum wrote:
> Hi Gonzalo,
>
> These failures look like this:
>
> 2/198 Test #2: pyCoordGen
Hi Gonzalo,
These failures look like this:
2/198 Test #2: pyCoordGen .***Failed
0.04 sec
Traceback (most recent call last):
File "/home/gonzalo/rdkit/External/CoordGen/Wrap/testCoordGen.py", line
13, in
from rdkit.Chem import rdCoordGen, rdMolAlign
Hi Gonzalo,
The message you show below is just a warning, not an actual error.
Do you get actual compilation errors? If so please share them.
Try running the tests with:
ctest --output-on-failure
and sharing the error messages you see.
Best,
-greg
On Fri, Oct 8, 2021 at 1:49 PM Gonzalo
Hi,
I'm having issues trying to build RDKt from source with Conda using the
recipe in the RDKit web page. The build is apparently complete but the
ctest only achieves 35% of passed tests. I'm using an Ubuntu 20
workstation.
I first generate a Conda environment with all the required stuff:
conda
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